2-(2-amino-2-carboxyethyl)sulfanyl-4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-4-oxobutanoic acid

C36H52N12O6S — CID 129073154

About 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-4-oxobutanoic acid

2-(2-amino-2-carboxyethyl)sulfanyl-4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-4-oxobutanoic acid (PubChem CID 129073154) has the molecular formula C36H52N12O6S and a molecular weight of 780.96 g/mol. Its IUPAC name is 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-4-oxobutanoic acid
• PubChem CID: 129073154
• Molecular Formula: C36H52N12O6S
• Molecular Weight: 780.96 g/mol
• Exact Mass: 780.39
• IUPAC Name: 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-4-oxobutanoic acid
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCn5cc(CNC(=O)CC(SCC(N)C(=O)O)C(=O)O)nn5)CC4)cc3OC)c12
• InChI: InChI=1S/C36H52N12O6S/c1-3-4-5-9-39-33-32-28(41-36(38)42-33)8-10-47(32)21-25-7-6-24(17-29(25)54-2)20-46-13-11-45(12-14-46)15-16-48-22-26(43-44-48)19-40-31(49)18-30(35(52)53)55-23-27(37)34(50)51/h6-8,10,17,22,27,30H,3-5,9,11-16,18-21,23,37H2,1-2H3,(H,40,49)(H,50,51)(H,52,53)(H3,38,39,41,42)
• InChIKey: XZVMKTGDVLJLEF-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 244.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.96
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-4-oxobutanoic acid?

The IUPAC name of 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-4-oxobutanoic acid (CID 129073154) is 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-4-oxobutanoic acid.

What is the SMILES notation for 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-4-oxobutanoic acid?

The canonical SMILES for 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-4-oxobutanoic acid is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCn5cc(CNC(=O)CC(SCC(N)C(=O)O)C(=O)O)nn5)CC4)cc3OC)c12.

What is the InChIKey of 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-4-oxobutanoic acid?

The InChIKey is XZVMKTGDVLJLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N12O6S/c1-3-4-5-9-39-33-32-28(41-36(38)42-33)8-10-47(32)21-25-7-6-24(17-29(25)54-2)20-46-13-11-45(12-14-46)15-16-48-22-26(43-44-48)19-40-31(49)18-30(35(52)53)55-23-27(37)34(50)51/h6-8,10,17,22,27,30H,3-5,9,11-16,18-21,23,37H2,1-2H3,(H,40,49)(H,50,51)(H,52,53)(H3,38,39,41,42).

What are the key properties of 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-4-oxobutanoic acid?

2-(2-amino-2-carboxyethyl)sulfanyl-4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 780.96 g/mol, XLogP of 1.69, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 129073154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).